methyl 2-[[[3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]benzoate

C28H28N4O5 — CID 121364999

IUPACmethyl 2-[[[3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]benzoate
SMILESCOCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1ccccc1C(=O)OC
InChIInChI=1S/C28H28N4O5/c1-36-19-25-24(27(34)29-15-22-7-3-4-8-23(22)28(35)37-2)18-32(30-25)17-21-12-10-20(11-13-21)16-31-14-6-5-9-26(31)33/h3-14,18H,15-17,19H2,1-2H3,(H,29,34)
InChIKeyCLMIQCGDYIVGMD-UHFFFAOYSA-N
MW500.56 g/mol
LogP3.00
Rot. Bonds10

About methyl 2-[[[3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]benzoate

methyl 2-[[[3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]benzoate (PubChem CID 121364999) has the molecular formula C28H28N4O5 and a molecular weight of 500.56 g/mol. Its IUPAC name is methyl 2-[[[3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[[3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]benzoate
PubChem CID121364999
Molecular FormulaC28H28N4O5
Molecular Weight500.56 g/mol
Exact Mass500.21
IUPAC Namemethyl 2-[[[3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]benzoate
SMILESCOCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1ccccc1C(=O)OC
InChIInChI=1S/C28H28N4O5/c1-36-19-25-24(27(34)29-15-22-7-3-4-8-23(22)28(35)37-2)18-32(30-25)17-21-12-10-20(11-13-21)16-31-14-6-5-9-26(31)33/h3-14,18H,15-17,19H2,1-2H3,(H,29,34)
InChIKeyCLMIQCGDYIVGMD-UHFFFAOYSA-N
XLogP3.00
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]benzoate?
The IUPAC name of methyl 2-[[[3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]benzoate (CID 121364999) is methyl 2-[[[3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 2-[[[3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]benzoate?
The canonical SMILES for methyl 2-[[[3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]benzoate is COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[[[3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]benzoate?
The InChIKey is CLMIQCGDYIVGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O5/c1-36-19-25-24(27(34)29-15-22-7-3-4-8-23(22)28(35)37-2)18-32(30-25)17-21-12-10-20(11-13-21)16-31-14-6-5-9-26(31)33/h3-14,18H,15-17,19H2,1-2H3,(H,29,34).
What are the key properties of methyl 2-[[[3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]benzoate?
methyl 2-[[[3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]benzoate has a molecular weight of 500.56 g/mol, XLogP of 3.00, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 121364999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).